diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

C19H24O6 — CID 2802890

IUPACdiethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]([C@@H]([C@](CC1=O)(C)O)C(=O)OCC)C2=CC=CC=C2
InChIInChI=1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3/t14-,15+,16-,19-/m1/s1
InChIKeyVDLSNXQRYWSHGB-YYAJDYIMSA-N
MW348.40 g/mol
LogP2.30
Rot. Bonds7

About diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 2802890) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID2802890
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namediethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]([C@@H]([C@](CC1=O)(C)O)C(=O)OCC)C2=CC=CC=C2
InChIInChI=1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3/t14-,15+,16-,19-/m1/s1
InChIKeyVDLSNXQRYWSHGB-YYAJDYIMSA-N
XLogP2.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity510

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate with MolForge

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Related Compounds

1,3-Diethyl 4-hydroxy-4-methyl-6-oxo-2-phenyl-1,3-cyclohexanedicarboxylate
CID 98466
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Dimethyl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 2863230
Ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexanecarboxylate
CID 569723
2,4-Diacetyl-5-hydroxy-5-methyl-3-phenyl-cyclohexanone
CID 288463
Diethyl 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2868280
Dipropan-2-yl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3129707
diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
CID 5310652
Diethyl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2868958
Dimethyl 2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 660427
Dimethyl 4-hydroxy-4-methyl-6-oxo-2-(2-phenylvinyl)-1,3-cyclohexanedicarboxylate
CID 5310656
Dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (CID 2802890) is diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]([C@@H]([C@](CC1=O)(C)O)C(=O)OCC)C2=CC=CC=C2.
What is the InChIKey of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is VDLSNXQRYWSHGB-YYAJDYIMSA-N. The full InChI is InChI=1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3/t14-,15+,16-,19-/m1/s1.
What are the key properties of diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2802890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).